3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(furan-2-ylmethyl)piperidine

• ChemBase ID: 744406
• Molecular Formular: C19H20ClN3O
• Molecular Mass: 341.8346
• Monoisotopic Mass: 341.12948996
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2occc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H20ClN3O/c20-16-7-5-14(6-8-16)18-11-21-22-19(18)15-3-1-9-23(12-15)13-17-4-2-10-24-17/h2,4-8,10-11,15H,1,3,9,12-13H2,(H,21,22)
• InChIKey: DQJXOESVADDRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(furan-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]-1-(furan-2-ylmethyl)piperidine
• Synonyms: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-furylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48489505
• LogD (pH = 7.4): 2.0790846
• Log P: 3.6851366
• Molar Refractivity: 97.2613 cm^3
• Polarizability: 38.172546 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.11
• LOG S: -4.97
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4